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IFLAB-ZINC04032446

 MMsINC code: MMs02007859
Type: Tautomer
Formula: C15H14Cl2N6
SMILES:   Clc1cc(N2CCN(CC2)c2ncnc3[nH]cnc23)ccc1Cl
InChI:   InChI=1/C15H14Cl2N6/c16-11-2-1-10(7-12(11)17)22-3-5-23(6-4-22)15-13-14(19-8-18-13)20-9-21-15/h1-2,7-9H,3-6H2,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.225 g/mol  logS: -5.04978  SlogP: 2.9863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450944  Sterimol/B1: 2.14901  Sterimol/B2: 3.45768  Sterimol/B3: 4.67387
  Sterimol/B4: 5.57742  Sterimol/L: 17.133 
 
 Surface and Volume Properties
  Accessible surface: 548.445  Positive charged surface: 351.501  Negative charged surface: 196.943  Volume: 297
  Hydrophobic surface: 420.431  Hydrophilic surface: 128.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02007858
IFLAB-ZINC04032446